N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide

C14H17BrN2OS — CID 886172

IUPACN-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C14H17BrN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,16,17,18,19)
InChIKeyPYJDWYRNFGYXAQ-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.84
Rot. Bonds2

About N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide

N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 886172) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID886172
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC NameN-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C14H17BrN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,16,17,18,19)
InChIKeyPYJDWYRNFGYXAQ-UHFFFAOYSA-N
XLogP3.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide (CID 886172) is N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is PYJDWYRNFGYXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,16,17,18,19).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 341.27 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 886172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).